methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate

C28H35BrN2O3 — CID 11489401

IUPACmethyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H35BrN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3
InChIKeyPNJSGHMAQRYOKX-UHFFFAOYSA-N
MW527.50 g/mol
LogP7.16
Rot. Bonds7

About methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate

methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate (PubChem CID 11489401) has the molecular formula C28H35BrN2O3 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
PubChem CID11489401
Molecular FormulaC28H35BrN2O3
Molecular Weight527.50 g/mol
Exact Mass526.18
IUPAC Namemethyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C28H35BrN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3
InChIKeyPNJSGHMAQRYOKX-UHFFFAOYSA-N
XLogP7.16
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 135054499
Ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 143598287
2-(Cyclohexylamino)-6-methyl-3-phenylfuro[3,2-c]pyran-4-one
CID 12024772
2-(Cyclohexylamino)-3-(4-methoxyphenyl)-6-methylfuro[3,2-c]pyran-4-one
CID 12024773
Dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 12995890
Dimethyl 2-(cyclohexylamino)-5-phenylfuran-3,4-dicarboxylate
CID 15506553
Dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate
CID 44817578
Diethyl 2-(cyclohexylamino)-5-phenylfuran-3,4-dicarboxylate
CID 101861455
3-(2-Bromophenyl)-2-(cyclohexylamino)furo[3,2-c]chromen-4-one
CID 101960157
3-(2-Bromophenyl)-2-(tert-butylamino)furo[3,2-c]chromen-4-one
CID 101960162
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-2-(3,4-dichlorophenyl)-4-phenylfuran-3-carboxylate
CID 102350086

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate (CID 11489401) is methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)oc(N(CCNC(C)(C)C)C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate?
The InChIKey is PNJSGHMAQRYOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN2O3/c1-27(2,3)30-17-18-31(28(4,5)6)25-22(19-11-9-8-10-12-19)23(26(32)33-7)24(34-25)20-13-15-21(29)16-14-20/h8-16,30H,17-18H2,1-7H3.
What are the key properties of methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate?
methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate has a molecular weight of 527.50 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 11489401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).